============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 5 1.000 2.166 8.004 -3.523 -99.200 -91.000 PHE 13 1.000 -5.100 1.703 6.154 -99.200 -91.000 HIS 15 0.900 -9.532 -4.000 -2.918 -99.200 -91.000 PHE 20 1.000 -17.451 -0.405 5.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9pA16 LYS 1 HA -0.00 -0.08 0.19 -0.75 4.32 3.67 1d9pA16 LYS 1 HB2 0.00 0.03 0.08 -0.04 1.87 1.94 1d9pA16 LYS 1 HB3 0.01 -0.01 0.12 -0.04 1.79 1.86 1d9pA16 LYS 1 HG2 0.00 0.00 -0.00 -0.04 1.46 1.42 1d9pA16 LYS 1 HG3 0.00 -0.04 0.02 -0.04 1.46 1.39 1d9pA16 LYS 1 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 1d9pA16 LYS 1 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1d9pA16 LYS 1 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.94 1d9pA16 LYS 1 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 1d9pA16 LEU 2 H -0.00 0.14 -0.01 -0.55 8.37 7.95 1d9pA16 LEU 2 HA 0.01 0.22 0.84 -0.75 4.35 4.67 1d9pA16 LEU 2 HB2 -0.00 0.03 0.00 -0.04 1.64 1.63 1d9pA16 LEU 2 HB3 0.00 -0.04 0.24 -0.04 1.64 1.81 1d9pA16 LEU 2 HG 0.01 0.01 0.09 -0.04 1.64 1.71 1d9pA16 LEU 2 HD13 0.00 0.04 -0.17 -0.04 0.93 0.77 1d9pA16 LEU 2 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 1d9pA16 LYS 3 H 0.02 0.23 -0.23 -0.55 8.42 7.89 1d9pA16 LYS 3 HA 0.01 0.23 0.77 -0.75 4.32 4.57 1d9pA16 LYS 3 HB2 0.02 0.04 0.15 -0.04 1.87 2.05 1d9pA16 LYS 3 HB3 0.02 -0.04 0.19 -0.04 1.79 1.92 1d9pA16 LYS 3 HG2 -0.01 -0.15 -0.20 -0.04 1.46 1.06 1d9pA16 LYS 3 HG3 -0.00 0.06 0.00 -0.04 1.46 1.47 1d9pA16 LYS 3 HD2 -0.06 0.07 -0.04 -0.04 1.69 1.63 1d9pA16 LYS 3 HD3 -0.04 0.04 -0.04 -0.04 1.68 1.61 1d9pA16 LYS 3 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 1d9pA16 LYS 3 HE3 -0.05 -0.04 0.04 -0.04 2.99 2.89 1d9pA16 LEU 4 H 0.07 0.36 -0.46 -0.55 8.37 7.80 1d9pA16 LEU 4 HA 0.07 0.07 0.40 -0.75 4.35 4.14 1d9pA16 LEU 4 HB2 0.06 0.03 0.03 -0.04 1.64 1.73 1d9pA16 LEU 4 HB3 0.07 0.04 0.17 -0.04 1.64 1.89 1d9pA16 LEU 4 HG 0.03 0.02 -0.02 -0.04 1.64 1.63 1d9pA16 LEU 4 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.74 1d9pA16 LEU 4 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 1d9pA16 PHE 5 H 0.21 0.43 -0.63 -0.55 8.34 7.80 1d9pA16 PHE 5 HA -0.00 0.25 0.75 -0.75 4.62 4.85 1d9pA16 PHE 5 HB2 -0.00 -0.00 -0.01 -0.04 3.15 3.10 1d9pA16 PHE 5 HB3 -0.00 -0.02 0.07 -0.04 3.06 3.07 1d9pA16 PHE 5 HD2 -0.00 -0.00 -0.12 -0.04 7.28 7.11 1d9pA16 PHE 5 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.33 1d9pA16 PHE 5 HZ -0.01 0.02 -0.01 -0.04 7.32 7.27 1d9pA16 LYS 6 H 0.18 0.20 0.14 -0.55 8.42 8.40 1d9pA16 LYS 6 HA 0.02 0.07 0.52 -0.75 4.32 4.18 1d9pA16 LYS 6 HB2 0.10 0.03 0.17 -0.04 1.87 2.12 1d9pA16 LYS 6 HB3 0.05 0.06 -0.00 -0.04 1.79 1.86 1d9pA16 LYS 6 HG2 0.06 0.01 0.02 -0.04 1.46 1.52 1d9pA16 LYS 6 HG3 0.07 0.08 0.03 -0.04 1.46 1.60 1d9pA16 LYS 6 HD2 0.03 0.02 0.07 -0.04 1.69 1.77 1d9pA16 LYS 6 HD3 0.03 -0.14 0.06 -0.04 1.68 1.59 1d9pA16 LYS 6 HE2 0.03 0.07 0.01 -0.04 2.99 3.06 1d9pA16 LYS 6 HE3 0.01 -0.04 0.04 -0.04 2.99 2.95 1d9pA16 LYS 7 H 0.06 0.07 -0.37 -0.55 8.42 7.63 1d9pA16 LYS 7 HA 0.02 0.10 0.39 -0.75 4.32 4.08 1d9pA16 LYS 7 HB2 0.04 -0.00 0.08 -0.04 1.87 1.94 1d9pA16 LYS 7 HB3 0.03 0.06 -0.10 -0.04 1.79 1.74 1d9pA16 LYS 7 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 1d9pA16 LYS 7 HG3 0.02 0.01 -0.01 -0.04 1.46 1.44 1d9pA16 LYS 7 HD2 0.01 0.04 0.09 -0.04 1.69 1.79 1d9pA16 LYS 7 HD3 0.01 0.00 0.03 -0.04 1.68 1.69 1d9pA16 LYS 7 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1d9pA16 LYS 7 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.91 1d9pA16 ILE 8 H -0.01 0.11 -0.89 -0.55 8.25 6.92 1d9pA16 ILE 8 HA -0.01 0.11 0.42 -0.75 4.18 3.95 1d9pA16 ILE 8 HB -0.06 -0.12 0.06 -0.04 1.89 1.73 1d9pA16 ILE 8 HG12 -0.04 -0.00 -0.06 -0.04 1.49 1.35 1d9pA16 ILE 8 HG13 -0.05 0.04 -0.14 -0.04 1.21 1.01 1d9pA16 ILE 8 HG23 -0.05 0.00 -0.12 -0.04 0.93 0.73 1d9pA16 ILE 8 HD13 -0.18 -0.01 0.07 -0.04 0.88 0.72 1d9pA16 GLY 9 H -0.01 -0.03 -0.04 -0.55 8.43 7.80 1d9pA16 GLY 9 HA2 0.01 -0.01 0.26 -0.51 4.01 3.76 1d9pA16 GLY 9 HA3 0.00 0.27 0.87 -0.51 4.01 4.64 1d9pA16 ILE 10 H 0.01 0.11 0.20 -0.55 8.25 8.02 1d9pA16 ILE 10 HA 0.09 0.25 0.86 -0.75 4.18 4.62 1d9pA16 ILE 10 HB -0.01 0.03 0.04 -0.04 1.89 1.90 1d9pA16 ILE 10 HG12 0.01 0.13 -0.21 -0.04 1.49 1.38 1d9pA16 ILE 10 HG13 -0.02 -0.22 -0.61 -0.04 1.21 0.33 1d9pA16 ILE 10 HG23 0.07 0.00 0.09 -0.04 0.93 1.05 1d9pA16 ILE 10 HD13 -0.11 0.03 -0.05 -0.04 0.88 0.71 1d9pA16 GLY 11 H 0.03 0.14 0.08 -0.55 8.43 8.13 1d9pA16 GLY 11 HA2 0.05 0.08 0.39 -0.51 4.01 4.02 1d9pA16 GLY 11 HA3 0.01 0.12 0.35 -0.51 4.01 3.98 1d9pA16 LYS 12 H 0.04 0.13 -0.18 -0.55 8.42 7.86 1d9pA16 LYS 12 HA 0.10 0.06 0.35 -0.75 4.32 4.07 1d9pA16 LYS 12 HB2 0.02 -0.00 0.08 -0.04 1.87 1.93 1d9pA16 LYS 12 HB3 0.01 0.05 -0.02 -0.04 1.79 1.80 1d9pA16 LYS 12 HG2 0.03 -0.01 0.04 -0.04 1.46 1.48 1d9pA16 LYS 12 HG3 0.02 0.02 0.03 -0.04 1.46 1.48 1d9pA16 LYS 12 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.65 1d9pA16 LYS 12 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 1d9pA16 LYS 12 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1d9pA16 LYS 12 HE3 -0.07 0.03 -0.02 -0.04 2.99 2.89 1d9pA16 PHE 13 H 0.19 0.10 -0.31 -0.55 8.34 7.77 1d9pA16 PHE 13 HA 0.02 0.04 0.41 -0.75 4.62 4.35 1d9pA16 PHE 13 HB2 0.00 -0.06 0.16 -0.04 3.15 3.22 1d9pA16 PHE 13 HB3 0.01 0.05 0.08 -0.04 3.06 3.16 1d9pA16 PHE 13 HD2 0.01 -0.01 0.05 -0.04 7.28 7.29 1d9pA16 PHE 13 HE2 0.00 0.01 0.00 -0.04 7.38 7.36 1d9pA16 PHE 13 HZ 0.00 0.02 -0.00 -0.04 7.32 7.30 1d9pA16 LEU 14 H 0.20 0.57 -0.03 -0.55 8.37 8.56 1d9pA16 LEU 14 HA 0.13 0.03 0.43 -0.75 4.35 4.19 1d9pA16 LEU 14 HB2 0.10 0.04 0.16 -0.04 1.64 1.90 1d9pA16 LEU 14 HB3 0.10 -0.01 -0.01 -0.04 1.64 1.68 1d9pA16 LEU 14 HG 0.05 -0.06 -0.02 -0.04 1.64 1.56 1d9pA16 LEU 14 HD13 0.06 0.01 0.04 -0.04 0.93 0.99 1d9pA16 LEU 14 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1d9pA16 HIS 15 H 0.22 0.71 -0.18 -0.55 8.41 8.62 1d9pA16 HIS 15 HA 0.05 0.04 0.47 -0.75 4.63 4.44 1d9pA16 HIS 15 HB2 0.04 0.06 0.01 -0.04 3.26 3.33 1d9pA16 HIS 15 HB3 0.04 0.03 0.14 -0.04 3.20 3.36 1d9pA16 HIS 15 HD2 0.04 0.00 -0.00 -0.04 6.97 6.97 1d9pA16 HIS 15 HE1 0.02 0.00 -0.04 -0.04 7.75 7.69 1d9pA16 SER 16 H 0.14 0.74 0.10 -0.55 8.46 8.89 1d9pA16 SER 16 HA -0.01 0.01 0.35 -0.75 4.49 4.09 1d9pA16 SER 16 HB2 -0.03 -0.03 0.12 -0.04 3.95 3.97 1d9pA16 SER 16 HB3 0.04 0.14 0.21 -0.04 3.93 4.27 1d9pA16 ALA 17 H 0.14 0.35 -0.58 -0.55 8.40 7.76 1d9pA16 ALA 17 HA 0.13 0.01 0.49 -0.75 4.34 4.21 1d9pA16 ALA 17 HB3 0.13 0.06 0.08 -0.04 1.41 1.63 1d9pA16 LYS 18 H 0.07 0.39 -0.16 -0.55 8.42 8.17 1d9pA16 LYS 18 HA 0.03 0.03 0.47 -0.75 4.32 4.09 1d9pA16 LYS 18 HB2 0.08 0.15 0.24 -0.04 1.87 2.30 1d9pA16 LYS 18 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 1d9pA16 LYS 18 HG2 0.03 0.00 0.16 -0.04 1.46 1.61 1d9pA16 LYS 18 HG3 0.05 -0.03 0.08 -0.04 1.46 1.51 1d9pA16 LYS 18 HD2 0.12 -0.01 0.03 -0.04 1.69 1.78 1d9pA16 LYS 18 HD3 0.06 -0.01 0.02 -0.04 1.68 1.71 1d9pA16 LYS 18 HE2 0.05 0.01 0.03 -0.04 2.99 3.03 1d9pA16 LYS 18 HE3 0.07 -0.04 0.01 -0.04 2.99 2.99 1d9pA16 LYS 19 H 0.02 0.11 -0.69 -0.55 8.42 7.30 1d9pA16 LYS 19 HA -0.02 0.16 0.85 -0.75 4.32 4.55 1d9pA16 LYS 19 HB2 -0.13 -0.03 -0.11 -0.04 1.87 1.57 1d9pA16 LYS 19 HB3 -0.06 0.03 -0.01 -0.04 1.79 1.71 1d9pA16 LYS 19 HG2 -0.01 -0.07 -0.05 -0.04 1.46 1.30 1d9pA16 LYS 19 HG3 0.14 0.02 -0.23 -0.04 1.46 1.35 1d9pA16 LYS 19 HD2 0.03 -0.05 0.04 -0.04 1.69 1.68 1d9pA16 LYS 19 HD3 -0.00 0.06 0.22 -0.04 1.68 1.92 1d9pA16 LYS 19 HE2 -0.03 0.06 0.05 -0.04 2.99 3.04 1d9pA16 LYS 19 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1d9pA16 PHE 20 H 0.12 0.35 0.00 -0.55 8.34 8.27 1d9pA16 PHE 20 HA -0.01 0.15 0.65 -0.75 4.62 4.66 1d9pA16 PHE 20 HB2 -0.03 -0.07 -0.15 -0.04 3.15 2.86 1d9pA16 PHE 20 HB3 -0.01 -0.02 0.09 -0.04 3.06 3.08 1d9pA16 PHE 20 HD2 -0.01 0.01 -0.01 -0.04 7.28 7.22 1d9pA16 PHE 20 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.32 1d9pA16 PHE 20 HZ -0.01 -0.03 0.01 -0.04 7.32 7.25